253693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 12 12 13 13 14 15 15 15 8 15 10 11 7 14 9 19 20 7 10 12 11 9 10 11 13 16 14 17 18 21 22 23 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -2.9078 -0.7409 0.2331 2.3343 -2.3803 0.8554 1.0989 -1.6194 -1.3997 -0.516 -0.0061 1.9466 3.2308 3.3701 -3.4991 1.8167 4.0968 4.3508 -2.135 -3.3501 -3.5934 -2.9349 -4.5057 -0.775 -2.4795 2.761 1.1342 1.9914 -0.7663 0.5931 -0.2829 1.0396 -1.277 1.56 -1.6328 -1.1102 0.2665 -1.0222 -2.7098 -1.7615 0.7218 2.9718 1.7148 -0.1049 -1.7706 -1.4174 -0.3248 -0.2464 0.0492 0.1264 -0.1684 -0.0599 0.0161 -0.213 -0.1405 -0.1787 -0.0202 -0.0206 0.0927 0.162 0.926 -0.0763 0.1257 0.2509 -0.1101 -0.2573 1.5172 1.4934 0.7593 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003DEFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.7033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18194681698856935980 11132069 177 18271517680287697226 11471102 20 18338230570020383735 11471102 22 18336561489683671475 12032990 46 18410299103108126702 12382932 28 18340484452629534968 13140716 1 18267020548759580120 13221675 6 18338799021563277398 13380535 76 18050279263595073109 13897977 150 18195240027367609053 14325111 11 18410853218434931588 16945 1 18267016335391361708 17844478 74 18260554437035983411 193761 8 17618221049659159838 20510252 161 18272369746043809392 20588541 1 18339082704158452950 20871998 184 18272087149858854431 21029758 27 18260839236190884684 21267235 1 18410019831676576646 21501502 16 18338234864908460844 22721475 48 18337113470126899627 22802520 49 17770512940781140294 2334 1 18411416189594118621 23402539 116 18271511057384953486 23463225 33 18409167688489337980 23559900 14 18127126369730109502 2748010 2 18339638940945940133 5104073 3 18338513037424554506 528886 8 18267575810737430528 7364860 26 18125441062357859112 8809292 202 18118971295279269482 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 281.12 4.94 2.44 0.67 0.14 0.67 0.06 -1.15 0.74 -0.48 -0.06 -0.2 -0.09 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 617.2 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 150.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.47 11 0.47 12 -0.15 13 -0.15 14 0.16 15 0.28 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.57 20 0.4 3 -0.57 4 -0.62 5 -0.9 6 0.09 7 0.4 8 0.09 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 4 6 7 12 13 14 rings 6 6 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 3